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Information card for entry 4107541
Preview
| Coordinates | 4107541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (BDT-TTP)2[Re6S5Cl9] |
|---|---|
| Chemical name | bis (2,5-bis(1,3-dithiol-2-ylidene)-1,3,4,6-tetrathiapentalenium) penta-μ~eq~3-sulfido-tri-μ~eq~3-chloro-hexachloro-octahedro- hexarhenate(III) |
| Formula | C20 H8 Cl9 Re6 S21 |
| Calculated formula | C20 H8 Cl8 Re6 S22 |
| SMILES | [S]12[Re]345678(Cl)[S]9[Re]%10%11%12%1316([S]1[Re]6%14%15%16%17%11([S]%11[Re]%18%19%205%15([S]6[Re]79%12%16%19([S]3%18)(Cl)[Cl]%10%14)(Cl)[Cl]4[Re]28%131%17%11%20Cl)Cl)Cl.C1=CSC(=C2SC3SC(SC=3S2)=C2SC=CS2)S1.C1=CSC(=C2SC3SC(SC=3S2)=C2SC=CS2)S1 |
| Title of publication | Modulating the Framework Negative Charge Density in the System [BDT-TTP.+]/[Re6S5Cl91-]/[Re6(S/Se)6Cl82-]/[Re6S7Cl73-]: Templating by Isosteric Cluster Anions of Identical Symmetry and Shape, Variations of Incommensurate Band Filling, and Electronic Structure in 2D Metals |
| Authors of publication | Sandrine Perruchas; Kamal Boubekeur; Enric Canadell; Yohji Misaki; Pascale Auban-Senzier; Claude Pasquier; Patrick Batail |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2008 |
| Journal volume | 130 |
| Pages of publication | 3335 - 3348 |
| a | 8.7677 ± 0.0012 Å |
| b | 11.3403 ± 0.0015 Å |
| c | 13.3801 ± 0.0019 Å |
| α | 65.288 ± 0.015° |
| β | 88.908 ± 0.017° |
| γ | 76.609 ± 0.016° |
| Cell volume | 1171.1 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0512 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.1007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178821 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75. |
4107541.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4107541.cif |
| 55227 | 2012-05-04 | cif/ Adding structures of 4107541 via cif-deposit CGI script. |
4107541.cif |
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Users of the data should acknowledge the original authors of the
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